5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile

C12H7N5O2 — CID 79504530

IUPAC5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H7N5O2/c1-16-10(7(5-13)6-15-16)17-11(18)8-3-2-4-14-9(8)12(17)19/h2-4,6H,1H3
InChIKeyQAASPHCDPXAVJE-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.49
Rot. Bonds1

About 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile

5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile (PubChem CID 79504530) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile
PubChem CID79504530
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H7N5O2/c1-16-10(7(5-13)6-15-16)17-11(18)8-3-2-4-14-9(8)12(17)19/h2-4,6H,1H3
InChIKeyQAASPHCDPXAVJE-UHFFFAOYSA-N
XLogP0.49
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile (CID 79504530) is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile is Cn1ncc(C#N)c1N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is QAASPHCDPXAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c1-16-10(7(5-13)6-15-16)17-11(18)8-3-2-4-14-9(8)12(17)19/h2-4,6H,1H3.
What are the key properties of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile?
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 253.22 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 79504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).